LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -35.2678 0) to (16.624 35.2678 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.88942 4.84028 4.03192 Created 206 atoms create_atoms CPU = 0.00027895 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.88942 4.84028 4.03192 Created 206 atoms create_atoms CPU = 0.000138044 secs 206 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 6 atoms, new total = 406 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 24 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1705.8207 0 -1705.8207 19300.33 60 0 -1733.0264 0 -1733.0264 -773.56317 Loop time of 0.447668 on 1 procs for 60 steps with 406 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1705.82072161 -1733.02487915 -1733.02644831 Force two-norm initial, final = 51.967 0.134492 Force max component initial, final = 19.036 0.0244871 Final line search alpha, max atom move = 1 0.0244871 Iterations, force evaluations = 60 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44125 | 0.44125 | 0.44125 | 0.0 | 98.57 Neigh | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.25 Comm | 0.0040495 | 0.0040495 | 0.0040495 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001235 | | | 0.28 Nlocal: 406 ave 406 max 406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2446 ave 2446 max 2446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13120 ave 13120 max 13120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26240 ave 26240 max 26240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26240 Ave neighs/atom = 64.6305 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -1733.0264 0 -1733.0264 -773.56317 4727.7765 63 0 -1733.0517 0 -1733.0517 231.11766 4725.01 Loop time of 0.0203359 on 1 procs for 3 steps with 406 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1733.02644831 -1733.05131228 -1733.0517199 Force two-norm initial, final = 18.4927 0.412042 Force max component initial, final = 16.0538 0.306677 Final line search alpha, max atom move = 0.000524316 0.000160796 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020054 | 0.020054 | 0.020054 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002146 | | | 1.06 Nlocal: 406 ave 406 max 406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2421 ave 2421 max 2421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13118 ave 13118 max 13118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26236 ave 26236 max 26236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26236 Ave neighs/atom = 64.6207 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 24 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.614 | 9.614 | 9.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1733.0517 0 -1733.0517 231.11766 Loop time of 9.53674e-07 on 1 procs for 0 steps with 406 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 406 ave 406 max 406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2418 ave 2418 max 2418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26220 ave 26220 max 26220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26220 Ave neighs/atom = 64.5813 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.614 | 9.614 | 9.614 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1733.0517 -1733.0517 16.650989 70.535547 4.0230428 231.11766 231.11766 -80.414018 877.52726 -103.76026 2.270422 261.98583 Loop time of 9.53674e-07 on 1 procs for 0 steps with 406 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 406 ave 406 max 406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2418 ave 2418 max 2418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13110 ave 13110 max 13110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26220 ave 26220 max 26220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26220 Ave neighs/atom = 64.5813 Neighbor list builds = 0 Dangerous builds = 0 406 -1733.05171990199 eV 2.27042198781177 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00